5MA7
Structure of thermolysin in complex with inhibitor (JC306).
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-08-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 92.754, 92.754, 129.766 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.672 - 1.300 |
| R-factor | 0.1134 |
| Rwork | 0.112 |
| R-free | 0.13890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8tln |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.167 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.380 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Number of reflections | 80990 | |
| <I/σ(I)> | 26.11 | 4.38 |
| Completeness [%] | 99.8 | 99.6 |
| Redundancy | 9.48 | 8.68 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291.15 | 50 MM TRIS/HCL, 1.9 M CSCL, 50% DMSO DOUBLE CRYSTAL MONOCHROMATOR |
